Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/101933
Title: Role of temperature and Coulomb correlation in the stabilization of the CsCl-type phase in FeS under pressure
Authors: Shorikov, A. O.
Roizen, V. V.
Oganov, A. R.
Anisimov, V. I.
Issue Date: 2018
Publisher: American Physical Society
Citation: Role of temperature and Coulomb correlation in the stabilization of the CsCl-type phase in FeS under pressure / A. O. Shorikov, V. V. Roizen, A. R. Oganov, et al. — DOI 10.1103/PhysRevB.98.094112 // Physical Review B. — 2018. — Vol. 98. — Iss. 9. — 094112.
Abstract: The iron-sulfur system is important for planetary interiors and is intensely studied, particularly for better understanding of the cores of the Earth and of terrestrial planets. Yet, there is a paradox about high-pressure stability of FeS: ab initio global optimization (at DFT level) predicts a Pmmn phase (with a distorted rocksalt structure) to be stable at pressures above ∼120 GPa, which has not yet been observed in the experiments, which instead revealed a CsCl-type phase which, according to density functional calculations, should not be stable. Using quasiharmonic free energy calculations and dynamical mean-field theory, we show that this apparent discrepancy is removed by proper account of electron correlations and entropic effects. © 2018 American Physical Society.
URI: http://hdl.handle.net/10995/101933
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85053900165
PURE ID: 7904512
78ddc6ee-5bf7-4a1c-aa6e-e46b2b309598
ISSN: 24699950
DOI: 10.1103/PhysRevB.98.094112
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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